2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid

C27H34N4O6 — CID 20737913

About 2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid

2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid (PubChem CID 20737913) has the molecular formula C27H34N4O6 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid
• PubChem CID: 20737913
• Molecular Formula: C27H34N4O6
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.25
• IUPAC Name: 2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid
• SMILES: COc1cc(CC(=O)N(C)CC(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C
• InChI: InChI=1S/C27H34N4O6/c1-18-6-4-5-7-21(18)28-27(36)29-22-9-8-20(14-23(22)37-3)15-24(32)30(2)17-25(33)31-12-10-19(11-13-31)16-26(34)35/h4-9,14,19H,10-13,15-17H2,1-3H3,(H,34,35)(H2,28,29,36)
• InChIKey: RGXWQLAOHXUJOO-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid (CID 20737913) is 2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid is COc1cc(CC(=O)N(C)CC(=O)N2CCC(CC(=O)O)CC2)ccc1NC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid?

The InChIKey is RGXWQLAOHXUJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O6/c1-18-6-4-5-7-21(18)28-27(36)29-22-9-8-20(14-23(22)37-3)15-24(32)30(2)17-25(33)31-12-10-19(11-13-31)16-26(34)35/h4-9,14,19H,10-13,15-17H2,1-3H3,(H,34,35)(H2,28,29,36).

What are the key properties of 2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid?

2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid has a molecular weight of 510.59 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 20737913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).